A1L2H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | S1 | sing | 1.81Å | 1.80Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| S1 | C13 | sing | 1.81Å | 1.79Å | |
| C15 | O6 | doub | 1.21Å | 1.26Å | |
| C15 | N1 | sing | 1.35Å | 1.32Å | |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | O5 | sing | 1.42Å | 1.38Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C1 | sing | 1.51Å | 1.54Å | |
| C13 | P1 | sing | 1.82Å | 1.84Å | |
| O4 | P1 | doub | 1.48Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.44Å | |
| C7 | O1 | sing | 1.43Å | 1.39Å | |
| O2 | P1 | sing | 1.61Å | 1.50Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| P1 | O3 | sing | 1.61Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C4 | O1 | sing | 1.36Å | 1.41Å | |
| C4 | C3 | doub | 1.39Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C14 | C15 | 113.5° | 109.5° |
| C14 | S1 | C13 | 99.3° | 103.0° |
| S1 | C14 | H14 | 108.5° | 109.5° |
| S1 | C14 | H15 | 108.4° | 109.5° |
| C14 | C15 | O6 | 119.7° | 120.0° |
| C14 | C15 | N1 | 122.7° | 120.0° |
| C15 | C14 | H14 | 108.4° | 109.5° |
| C15 | C14 | H15 | 108.5° | 109.4° |
| S1 | C13 | C1 | 113.4° | 109.5° |
| S1 | C13 | P1 | 111.9° | 109.5° |
| S1 | C13 | H9 | 105.9° | 109.5° |
| O6 | C15 | N1 | 117.6° | 120.0° |
| C15 | N1 | C16 | 127.4° | 120.0° |
| C15 | N1 | O5 | 117.9° | 120.0° |
| C5 | C6 | C1 | 121.2° | 120.0° |
| C6 | C5 | C4 | 116.4° | 120.0° |
| C6 | C5 | H1 | 121.8° | 120.0° |
| C5 | C6 | H2 | 119.4° | 120.0° |
| C6 | C1 | C13 | 119.9° | 119.9° |
| C6 | C1 | C2 | 118.7° | 120.1° |
| C1 | C6 | H2 | 119.4° | 120.0° |
| C16 | N1 | O5 | 114.6° | 120.0° |
| N1 | C16 | H10 | 109.5° | 109.5° |
| N1 | C16 | H11 | 109.5° | 109.5° |
| N1 | C16 | H12 | 109.5° | 109.5° |
| N1 | O5 | H13 | 109.5° | 114.0° |
| C5 | C4 | O1 | 121.7° | 120.1° |
| C5 | C4 | C3 | 123.0° | 119.9° |
| C4 | C5 | H1 | 121.8° | 120.0° |
| C1 | C13 | P1 | 111.2° | 109.5° |
| C13 | C1 | C2 | 121.2° | 120.0° |
| C1 | C13 | H9 | 108.5° | 109.5° |
| C13 | P1 | O4 | 105.3° | 109.5° |
| C13 | P1 | O2 | 109.7° | 109.5° |
| C13 | P1 | O3 | 106.7° | 109.5° |
| P1 | C13 | H9 | 105.5° | 109.4° |
| O4 | P1 | O2 | 112.3° | 109.5° |
| O4 | P1 | O3 | 112.1° | 109.5° |
| C8 | C7 | O1 | 104.0° | 109.5° |
| C7 | C8 | C9 | 101.8° | 109.5° |
| C8 | C7 | H3 | 110.8° | 109.5° |
| C8 | C7 | H4 | 110.8° | 109.5° |
| C7 | C8 | H5 | 111.4° | 109.4° |
| C7 | C8 | H6 | 111.3° | 109.5° |
| C7 | O1 | C4 | 118.6° | 117.0° |
| O1 | C7 | H3 | 110.8° | 109.4° |
| O1 | C7 | H4 | 110.8° | 109.5° |
| O2 | P1 | O3 | 110.5° | 109.4° |
| P1 | O2 | H17 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C1 | C2 | H19 | 119.6° | 119.9° |
| P1 | O3 | H16 | 109.5° | 114.0° |
| C8 | C9 | C10 | 110.8° | 109.4° |
| C9 | C8 | H5 | 111.3° | 109.5° |
| C9 | C8 | H6 | 111.4° | 109.5° |
| C8 | C9 | H20 | 109.1° | 109.4° |
| C8 | C9 | H21 | 109.1° | 109.5° |
| O1 | C4 | C3 | 115.2° | 120.1° |
| C4 | C3 | C2 | 119.9° | 120.0° |
| C4 | C3 | H18 | 120.1° | 120.0° |
| C2 | C3 | H18 | 120.1° | 120.1° |
| C3 | C2 | H19 | 119.6° | 120.0° |
| C9 | C10 | C11 | 111.3° | 109.4° |
| C9 | C10 | H7 | 109.0° | 109.5° |
| C9 | C10 | H8 | 109.0° | 109.5° |
| C10 | C9 | H20 | 109.1° | 109.5° |
| C10 | C9 | H21 | 109.1° | 109.5° |
| C10 | C11 | C12 | 113.7° | 109.4° |
| C11 | C10 | H7 | 109.0° | 109.5° |
| C11 | C10 | H8 | 109.0° | 109.5° |
| C10 | C11 | H22 | 108.4° | 109.5° |
| C10 | C11 | H23 | 108.4° | 109.5° |
| C12 | C11 | H22 | 108.4° | 109.4° |
| C12 | C11 | H23 | 108.4° | 109.4° |
| C11 | C12 | H24 | 109.5° | 109.5° |
| C11 | C12 | H25 | 109.5° | 109.5° |
| C11 | C12 | H26 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H10 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.4° |
| H20 | C9 | H21 | 109.5° | 109.5° |
| H22 | C11 | H23 | 109.5° | 109.5° |
| H24 | C12 | H25 | 109.5° | 109.5° |
| H24 | C12 | H26 | 109.4° | 109.4° |
| H25 | C12 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C14 | C15 | H14 | 120.6° | 120.1° |
| S1 | C14 | C15 | H15 | 120.6° | 120.0° |
| S1 | C14 | C15 | O6 | 44.8° | 0.1° |
| S1 | C14 | C15 | N1 | 134.0° | 180.0° |
| C14 | S1 | C13 | C1 | 62.9° | 135.0° |
| C14 | S1 | C13 | P1 | 170.4° | 105.0° |
| C14 | S1 | C13 | H9 | 56.0° | 14.9° |
| S1 | C14 | H14 | H15 | 118.1° | 120.0° |
| C15 | C14 | S1 | C13 | 60.0° | 179.9° |
| C14 | C15 | O6 | N1 | 178.9° | 179.9° |
| C14 | C15 | N1 | C16 | 2.6° | 179.7° |
| C14 | C15 | N1 | O5 | 177.0° | 0.1° |
| C15 | C14 | H14 | H15 | 118.1° | 120.0° |
| S1 | C13 | C1 | C6 | 47.6° | 125.0° |
| S1 | C13 | C1 | P1 | 127.1° | 120.0° |
| S1 | C13 | C1 | H9 | 117.4° | 120.1° |
| S1 | C13 | P1 | H9 | 114.7° | 119.9° |
| S1 | C13 | P1 | O4 | 44.3° | 60.0° |
| S1 | C13 | P1 | O2 | 76.7° | 180.0° |
| S1 | C13 | C1 | C2 | 127.8° | 55.0° |
| S1 | C13 | P1 | O3 | 163.6° | 60.0° |
| C13 | S1 | C14 | H14 | 179.4° | 60.0° |
| C13 | S1 | C14 | H15 | 60.6° | 60.0° |
| O6 | C15 | N1 | C16 | 178.5° | 0.4° |
| O6 | C15 | N1 | O5 | 1.8° | 180.0° |
| O6 | C15 | C14 | H14 | 75.8° | 120.0° |
| O6 | C15 | C14 | H15 | 165.4° | 120.1° |
| C15 | N1 | C16 | O5 | 179.6° | 179.7° |
| C15 | N1 | C16 | H10 | 180.0° | 90.3° |
| C15 | N1 | C16 | H11 | 60.0° | 29.7° |
| C15 | N1 | C16 | H12 | 60.0° | 149.7° |
| C15 | N1 | O5 | H13 | 0.9° | 179.9° |
| N1 | C15 | C14 | H14 | 105.4° | 59.9° |
| N1 | C15 | C14 | H15 | 13.4° | 60.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C1 | C13 | 177.4° | 180.0° |
| C5 | C6 | C1 | C2 | 1.9° | 0.0° |
| C6 | C5 | C4 | O1 | 179.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.2° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C6 | C1 | C13 | C2 | 175.4° | 180.0° |
| C6 | C1 | C13 | P1 | 79.4° | 115.0° |
| C6 | C1 | C2 | C3 | 1.6° | 0.3° |
| C1 | C6 | C5 | H1 | 179.1° | 180.0° |
| C6 | C1 | C13 | H9 | 165.0° | 4.9° |
| C6 | C1 | C2 | H19 | 178.4° | 179.9° |
| N1 | C16 | H10 | H11 | 120.0° | 120.0° |
| N1 | C16 | H10 | H12 | 120.0° | 120.0° |
| N1 | C16 | H11 | H12 | 120.0° | 120.0° |
| C16 | N1 | O5 | H13 | 179.4° | 0.2° |
| O5 | N1 | C16 | H10 | 0.4° | 90.0° |
| O5 | N1 | C16 | H11 | 120.3° | 150.0° |
| O5 | N1 | C16 | H12 | 119.6° | 30.0° |
| C5 | C4 | O1 | C7 | 9.1° | 0.2° |
| C5 | C4 | O1 | C3 | 178.7° | 179.8° |
| C5 | C4 | C3 | C2 | 0.7° | 0.6° |
| C4 | C5 | C6 | H2 | 179.1° | 180.0° |
| C5 | C4 | C3 | H18 | 179.3° | 179.8° |
| C1 | C13 | P1 | H9 | 117.4° | 120.0° |
| C1 | C13 | P1 | O4 | 172.2° | 60.0° |
| C1 | C13 | P1 | O2 | 51.2° | 60.0° |
| C1 | C13 | P1 | O3 | 68.5° | 180.0° |
| C13 | C1 | C2 | C3 | 177.1° | 179.7° |
| C13 | C1 | C6 | H2 | 2.6° | 0.0° |
| C13 | C1 | C2 | H19 | 2.9° | 0.1° |
| C13 | P1 | O4 | O2 | 119.3° | 120.0° |
| C13 | P1 | O4 | O3 | 115.6° | 120.0° |
| C13 | P1 | O2 | O3 | 117.3° | 120.0° |
| P1 | C13 | C1 | C2 | 105.1° | 65.0° |
| C13 | P1 | O3 | H16 | 114.7° | 60.0° |
| C13 | P1 | O2 | H17 | 116.7° | 60.0° |
| O4 | P1 | O2 | O3 | 126.1° | 120.0° |
| O4 | P1 | C13 | H9 | 70.4° | 180.0° |
| O4 | P1 | O3 | H16 | 0.0° | 60.0° |
| O4 | P1 | O2 | H17 | 0.0° | 60.0° |
| C8 | C7 | O1 | H3 | 119.1° | 120.0° |
| C8 | C7 | O1 | H4 | 119.1° | 120.0° |
| C7 | C8 | C9 | H5 | 118.8° | 119.9° |
| C7 | C8 | C9 | H6 | 118.8° | 120.0° |
| C8 | C7 | O1 | C4 | 89.1° | 179.9° |
| C7 | C8 | C9 | C10 | 165.0° | 180.0° |
| C8 | C7 | H3 | H4 | 122.6° | 120.0° |
| C7 | C8 | H5 | H6 | 123.6° | 119.9° |
| C7 | C8 | C9 | H20 | 74.8° | 60.0° |
| C7 | C8 | C9 | H21 | 44.8° | 60.0° |
| O1 | C7 | C8 | C9 | 86.9° | 180.0° |
| C7 | O1 | C4 | C3 | 169.6° | 180.0° |
| O1 | C7 | H3 | H4 | 122.5° | 120.0° |
| O1 | C7 | C8 | H5 | 154.3° | 60.0° |
| O1 | C7 | C8 | H6 | 31.9° | 59.9° |
| O2 | P1 | C13 | H9 | 168.6° | 60.0° |
| O2 | P1 | O3 | H16 | 126.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C1 | C2 | C3 | H19 | 180.0° | 179.6° |
| C2 | C1 | C6 | H2 | 178.1° | 180.0° |
| C2 | C1 | C13 | H9 | 10.4° | 175.0° |
| C1 | C2 | C3 | H18 | 179.6° | 179.7° |
| O3 | P1 | C13 | H9 | 48.9° | 60.0° |
| O3 | P1 | O2 | H17 | 126.0° | 180.0° |
| C8 | C9 | C10 | H20 | 120.2° | 119.9° |
| C8 | C9 | C10 | H21 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 164.5° | 180.0° |
| C9 | C8 | C7 | H3 | 154.0° | 60.0° |
| C9 | C8 | C7 | H4 | 32.2° | 60.0° |
| C9 | C8 | H5 | H6 | 123.5° | 120.1° |
| C8 | C9 | C10 | H7 | 75.3° | 60.1° |
| C8 | C9 | C10 | H8 | 44.2° | 60.0° |
| C8 | C9 | H20 | H21 | 119.4° | 120.0° |
| O1 | C4 | C3 | C2 | 179.3° | 179.6° |
| O1 | C4 | C5 | H1 | 1.0° | 0.1° |
| C4 | O1 | C7 | H3 | 30.0° | 60.0° |
| C4 | O1 | C7 | H4 | 151.7° | 59.9° |
| O1 | C4 | C3 | H18 | 0.7° | 0.1° |
| C4 | C3 | C2 | H18 | 180.0° | 179.7° |
| C3 | C4 | C5 | H1 | 179.6° | 179.8° |
| C4 | C3 | C2 | H19 | 179.6° | 179.8° |
| C9 | C10 | C11 | H7 | 120.3° | 120.0° |
| C9 | C10 | C11 | H8 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 86.8° | 180.0° |
| C10 | C9 | C8 | H5 | 46.3° | 60.0° |
| C10 | C9 | C8 | H6 | 76.2° | 60.0° |
| C9 | C10 | H7 | H8 | 119.2° | 120.1° |
| C10 | C9 | H20 | H21 | 119.4° | 120.1° |
| C9 | C10 | C11 | H22 | 152.6° | 60.0° |
| C9 | C10 | C11 | H23 | 33.9° | 60.0° |
| C10 | C11 | C12 | H22 | 120.6° | 120.0° |
| C10 | C11 | C12 | H23 | 120.7° | 120.0° |
| C11 | C10 | H7 | H8 | 119.2° | 120.0° |
| C11 | C10 | C9 | H20 | 44.3° | 60.0° |
| C11 | C10 | C9 | H21 | 75.3° | 60.0° |
| C10 | C11 | H22 | H23 | 118.1° | 120.1° |
| C10 | C11 | C12 | H24 | 180.0° | 60.0° |
| C10 | C11 | C12 | H25 | 60.0° | 60.0° |
| C10 | C11 | C12 | H26 | 60.0° | 180.0° |
| C12 | C11 | C10 | H7 | 33.5° | 60.0° |
| C12 | C11 | C10 | H8 | 153.0° | 60.0° |
| C12 | C11 | H22 | H23 | 118.0° | 120.0° |
| C11 | C12 | H24 | H25 | 120.0° | 120.1° |
| C11 | C12 | H24 | H26 | 120.0° | 119.9° |
| C11 | C12 | H25 | H26 | 120.0° | 120.0° |
| H1 | C5 | C6 | H2 | 0.8° | 0.0° |
| H3 | C7 | C8 | H5 | 35.2° | 60.0° |
| H3 | C7 | C8 | H6 | 87.2° | 179.9° |
| H4 | C7 | C8 | H5 | 86.5° | 180.0° |
| H4 | C7 | C8 | H6 | 151.0° | 60.1° |
| H5 | C8 | C9 | H20 | 166.4° | 180.0° |
| H5 | C8 | C9 | H21 | 74.0° | 60.0° |
| H6 | C8 | C9 | H20 | 44.0° | 60.0° |
| H6 | C8 | C9 | H21 | 163.6° | 180.0° |
| H7 | C10 | C9 | H20 | 164.5° | 180.0° |
| H7 | C10 | C9 | H21 | 45.0° | 59.9° |
| H7 | C10 | C11 | H22 | 87.1° | 180.0° |
| H7 | C10 | C11 | H23 | 154.1° | 59.9° |
| H8 | C10 | C9 | H20 | 76.0° | 59.9° |
| H8 | C10 | C9 | H21 | 164.4° | 180.0° |
| H8 | C10 | C11 | H22 | 32.3° | 59.9° |
| H8 | C10 | C11 | H23 | 86.4° | 180.0° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H18 | C3 | C2 | H19 | 0.4° | 0.1° |
| H22 | C11 | C12 | H24 | 59.3° | 179.9° |
| H22 | C11 | C12 | H25 | 179.4° | 60.0° |
| H22 | C11 | C12 | H26 | 60.6° | 60.0° |
| H23 | C11 | C12 | H24 | 59.4° | 60.0° |
| H23 | C11 | C12 | H25 | 60.7° | 180.0° |
| H23 | C11 | C12 | H26 | 179.3° | 60.0° |
| H24 | C12 | H25 | H26 | 120.0° | 120.0° |
